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Molecule
1H-Imidazole, 5-Chloro-1-Methyl-, Nitrate (1:1)
CAS: 4531-53-7 · C4H6ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4531-53-7
- Molecular Formula
- C4H6ClN3O3
- Molecular Mass
- 179.56 g/mol
Identifiers
CAS Registry Number
4531-53-7
SMILES
Cn1cncc1Cl.O=[N+]([O-])O
InChI Key
PPAZZUWYNLCOAK-UHFFFAOYSA-N
InChI
InChI=1S/C4H5ClN2.HNO3/c1-7-3-6-2-4(7)5;2-1(3)4/h2-3H,1H3;(H,2,3,4)
Names and Synonyms
- 1H-Imidazole, 5-Chloro-1-Methyl-, Nitrate (1:1) Systematic Name
- 1H-Imidazole, 5-chloro-1-methyl-, nitrate (1:1) Synonym
- Imidazole, 5-chloro-1-methyl-, nitrate Synonym
- 1H-Imidazole, 5-chloro-1-methyl-, mononitrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.56 g/mol | CAS Common Chemistry |
| 179.563 g/mol | RDKit | |
| 180.568 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)O.ClC1=CN=CN1C | CAS Common Chemistry |
| InChI | InChI=1S/C4H5ClN2.HNO3/c1-7-3-6-2-4(7)5;2-1(3)4/h2-3H,1H3;(H,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=PPAZZUWYNLCOAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144-145 °C (decomp) @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1H-Imidazole, 5-chloro-1-methyl-, nitrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 81.19 Ų | RDKit |
| 82.89 Ų | chempirical lib | |
| LogP | 0.7257999999999998 | RDKit |
| 0.7258 | RDKit | |
| Molar Refractivity | 36.998900000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 179.009768732 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 179.56 g/mol. Edit any field — others recompute live.
